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Improved 3D continuum calculations of ion flux through membrane channels

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Abstract

A continuum model, based on the Poisson–Nernst–Planck (PNP) theory, is applied to simulate steady-state ion flux through protein channels. The PNP equations are modified to explicitly account (1) for the desolvation of mobile ions in the membrane pore and (2) for effects related to ion sizes. The proposed algorithm for a three-dimensional self-consistent solution of PNP equations, in which final results are refined by a focusing technique, is shown to be suitable for arbitrary channel geometry and arbitrary protein charge distribution. The role of the pore shape and protein charge distribution in formation of basic electrodiffusion properties, such as channel conductivity and selectivity, as well as concentration distributions of mobile ions in the pore region, are illustrated by simulations on model channels. The influence of the ionic strength in the bulk solution and of the externally applied electric field on channel properties are also discussed.

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Acknowledgements

U.Z. thanks EMBO for a short-term fellowship, ASTF 9864.

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Authors and Affiliations

  1. Department of Biosciences at Novum, Karolinska Institute, 14157 , Huddinge, Sweden

    Assen Koumanov & Andrey Karshikoff

  2. Abteilung Molekulare Strukturbiologie, Max-Planck-Institut fuer Biochemie, Am Klopferspitz 18a, 82152 , Martinsried, Germany

    Ulrich Zachariae & Harald Engelhardt

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  1. Assen Koumanov
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  2. Ulrich Zachariae
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  3. Harald Engelhardt
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  4. Andrey Karshikoff
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Correspondence to Assen Koumanov.

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Koumanov, A., Zachariae, U., Engelhardt, H. et al. Improved 3D continuum calculations of ion flux through membrane channels. Eur Biophys J 32, 689–702 (2003). https://doi.org/10.1007/s00249-003-0330-y

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  • DOI: https://doi.org/10.1007/s00249-003-0330-y

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